Chemical ID: 6275653

COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3ccccc3)n2CC#C
Chemical ID:
6275653
Name [?]:
methyl 2-(3-phenylprop-2-enoylimino)-3-prop-2-ynyl-benzothiazole-6-carboxylate
SMILES [?]:
COC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3ccccc3)n2CC#C
InChi [?]:
InChI=1/C21H16N2O3S/c1-3-13-23-17-11-10-16(20(25)26-2)14-18(17)27-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h1,4-12,14H,13H2,2H3
InChi Info:
AuxInfo=1/0/N:27,1,26,21,20,22,19,23,17,6,7,16,25,10,18,5,8,9,14,3,12,13,24,15,4,2,11/E:(5,6)(7,8)/rA:27nCOCOCCCCCCSCNCOCCCCCCCCNCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s8s12;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.3012
Area:593.654
Solvation:-3.54018
Coulombic:-46.5327
Bond Count [?]
All:29
Single:18
Double:10
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:376.429
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.32
LogP (Chemaxon):5.03

Name Annotations

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Descriptor Annotations

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